4TKR

Native-SAD phasing for ThiT from Listeria monocytogenes serovar.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-24
Detector	ADSC QUANTUM 4r
Wavelength(s)	2.07366
Spacegroup name	P 31 2 1
Unit cell lengths	95.647, 95.647, 125.027
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.315 - 3.002
R-factor	0.1997
Rwork	0.198
R-free	0.23430
RMSD bond length	0.002
RMSD bond angle	0.660
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	3.000
Number of reflections	13687
<I/σ(I)>	39.9
Completeness [%]	99.8
Redundancy	140.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium acetate, 0.1 M tri-sodium citrate dihydrate, pH 5.6, 30% w/v polyethylene glycol (PEG) 4000, 3% glycerol